5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one

C20H27F6N7O3 — CID 154826354

About 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826354) has the molecular formula C20H27F6N7O3 and a molecular weight of 527.47 g/mol. Its IUPAC name is 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826354
• Molecular Formula: C20H27F6N7O3
• Molecular Weight: 527.47 g/mol
• Exact Mass: 527.21
• IUPAC Name: 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
• SMILES: C[C@@H](CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)OC1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C20H27F6N7O3/c1-12(36-14-11-30-31-17(35)16(14)20(24,25)26)8-27-3-2-15(34)32-4-6-33(7-5-32)18-28-9-13(10-29-18)19(21,22)23/h9-10,12,14,16,27,30H,2-8,11H2,1H3,(H,31,35)/t12-,14?,16?/m0/s1
• InChIKey: OJTZYOFZDGCVGE-YGONEPDPSA-N
• XLogP: 0.71
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.47
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one (CID 154826354) is 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one is C[C@@H](CNCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)OC1CNNC(=O)C1C(F)(F)F.

What is the InChIKey of 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is OJTZYOFZDGCVGE-YGONEPDPSA-N. The full InChI is InChI=1S/C20H27F6N7O3/c1-12(36-14-11-30-31-17(35)16(14)20(24,25)26)8-27-3-2-15(34)32-4-6-33(7-5-32)18-28-9-13(10-29-18)19(21,22)23/h9-10,12,14,16,27,30H,2-8,11H2,1H3,(H,31,35)/t12-,14?,16?/m0/s1.

What are the key properties of 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?

5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 527.47 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).